GENERAL INFO

Title: 000133209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -754.312651908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 0.0293 0.0560 0.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9003 -98.8108 -87.8919 -17.3595 -1.6894 2.2501

JOB |

Energies

Energy Value Units
SCF Done: -754.312663674 Eh
Zero-point correction 0.166149 Eh
Thermal correction to Energy 0.181939 Eh
Thermal correction to Enthalpy 0.182883 Eh
Thermal correction to Gibbs Free Energy 0.117889 Eh
Sum of electronic and zero-point Energies -754.146514 Eh
Sum of electronic and thermal Energies -754.130724 Eh
Sum of electronic and thermal Enthalpies -754.129780 Eh
Sum of electronic and thermal Free Energies -754.194775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -0.0032 0.0560 0.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3155 -95.2864 -88.0155 18.9572 -1.4018 -1.2604

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